6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one

C12H13BrN2O5S — CID 83231272

IUPAC6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(S(=O)(=O)N3C[C@@H](O)[C@@H](O)C3)c(Br)cc2N1
InChIInChI=1S/C12H13BrN2O5S/c13-7-3-8-6(2-12(18)14-8)1-11(7)21(19,20)15-4-9(16)10(17)5-15/h1,3,9-10,16-17H,2,4-5H2,(H,14,18)/t9-,10+
InChIKeyCBRQXERIXKNWNQ-AOOOYVTPSA-N
MW377.22 g/mol
LogP-0.33
Rot. Bonds2

About 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one

6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one (PubChem CID 83231272) has the molecular formula C12H13BrN2O5S and a molecular weight of 377.22 g/mol. Its IUPAC name is 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one
PubChem CID83231272
Molecular FormulaC12H13BrN2O5S
Molecular Weight377.22 g/mol
Exact Mass375.97
IUPAC Name6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(S(=O)(=O)N3C[C@@H](O)[C@@H](O)C3)c(Br)cc2N1
InChIInChI=1S/C12H13BrN2O5S/c13-7-3-8-6(2-12(18)14-8)1-11(7)21(19,20)15-4-9(16)10(17)5-15/h1,3,9-10,16-17H,2,4-5H2,(H,14,18)/t9-,10+
InChIKeyCBRQXERIXKNWNQ-AOOOYVTPSA-N
XLogP-0.33
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one?
The IUPAC name of 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one (CID 83231272) is 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one?
The canonical SMILES for 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one is O=C1Cc2cc(S(=O)(=O)N3C[C@@H](O)[C@@H](O)C3)c(Br)cc2N1.
What is the InChIKey of 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one?
The InChIKey is CBRQXERIXKNWNQ-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H13BrN2O5S/c13-7-3-8-6(2-12(18)14-8)1-11(7)21(19,20)15-4-9(16)10(17)5-15/h1,3,9-10,16-17H,2,4-5H2,(H,14,18)/t9-,10+.
What are the key properties of 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one?
6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one has a molecular weight of 377.22 g/mol, XLogP of -0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 83231272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).